[Pw_forum] fixed spin moment calculation

[yumin qian]

Thanks for your reply , It's very kind of you ,I will try your it again
following you suggestion

2009/3/12 Gabriele Sclauzero <sclauzer at sissa.it>

>
> yumin qian wrote:
> > Sorry for confuse you ,  After checking the input and output file , I
> > found that I also did  a LiVO2 crystal calcualtion with the same
> > problem, the input file I posted is for LiNiO2 and the output file I
> > posted  is for LiVO2  , here is the complete input and output file from
> > the same calcualtion
>
> This does not help me to help you... why didn'y you post the full input
> file from the
> beginning?
>
> >
> >
> >
>  ==============================================================================
> >      atom number    5 relative position :   -0.1652   0.2839   0.5083
> >      charge :     2.371448
> >      magnetization :          1.554551
> >      magnetization/charge:    0.655528
> >      constrained moment :     1.800000
> >
> >
> > I also  changed lambda from 1 to 5 and the   final magnetic moment
> > changed from 1.55 to 1.50
>
> It sounds strange to me that it decreases if you increase lambda, should be
> the opposite.
>
> > so the parameter lambda seems  have no impact on the final magnetic
> > moment, there should be something wrong with my calcualtion but I can't
> > spot this error.
>
> Maybe a state with such a high local magnetization (consider that you have
> only 2.37
> "local electrons") is energetically quite unfavored and putting the penalty
> with this
> lambda is not enough.
> You can try to increase more lambda. If it doesn't work, maybe there's some
> other problem
> I cannot see.
>
> GS
> --
>
>
> o ------------------------------------------------ o
> | Gabriele Sclauzero, PhD Student                  |
> | c/o:   SISSA & CNR-INFM Democritos,              |
> |        via Beirut 2-4, 34014 Trieste (Italy)     |
> | email: sclauzer at sissa.it                         |
> | phone: +39 040 3787 511                          |
> | skype: gurlonotturno                             |
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-- 
Sincerely Y. M. Qian
Lab.of Condensed Matter Theory and Materials Computation
Institute of Physics
Chinese Academy of Sciences
Tel:  + 8610 8264 9147
E-Mail:yuminqian at gmail.com <E-Mail%3Ayuminqian at gmail.com>
P.O.Box 603   Beijing 100190
China
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